(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one

C23H42O6 — CID 18600174

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-20(26)23(27)29-21(22)19(25)18-24/h19,21,24-26H,2-18H2,1H3/t19-,21+/m0/s1
InChIKeyJDROUCHHNXWXSV-PZJWPPBQSA-N
MW414.58 g/mol
LogP4.92
Rot. Bonds19

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one (PubChem CID 18600174) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
PubChem CID18600174
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-20(26)23(27)29-21(22)19(25)18-24/h19,21,24-26H,2-18H2,1H3/t19-,21+/m0/s1
InChIKeyJDROUCHHNXWXSV-PZJWPPBQSA-N
XLogP4.92
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one (CID 18600174) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one is CCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one?
The InChIKey is JDROUCHHNXWXSV-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-20(26)23(27)29-21(22)19(25)18-24/h19,21,24-26H,2-18H2,1H3/t19-,21+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one has a molecular weight of 414.58 g/mol, XLogP of 4.92, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 18600174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).